4-chloro-2-fluoro-N-[2-methoxy-5-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]benzamide

C24H19ClFN3O4S — CID 55945590

About 4-chloro-2-fluoro-N-[2-methoxy-5-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]benzamide

4-chloro-2-fluoro-N-[2-methoxy-5-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]benzamide (PubChem CID 55945590) has the molecular formula C24H19ClFN3O4S and a molecular weight of 499.95 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-[2-methoxy-5-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-2-fluoro-N-[2-methoxy-5-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]benzamide
• PubChem CID: 55945590
• Molecular Formula: C24H19ClFN3O4S
• Molecular Weight: 499.95 g/mol
• Exact Mass: 499.08
• IUPAC Name: 4-chloro-2-fluoro-N-[2-methoxy-5-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]benzamide
• SMILES: COc1ccc(NC(=O)CC2Sc3ccccc3NC2=O)cc1NC(=O)c1ccc(Cl)cc1F
• InChI: InChI=1S/C24H19ClFN3O4S/c1-33-19-9-7-14(11-18(19)29-23(31)15-8-6-13(25)10-16(15)26)27-22(30)12-21-24(32)28-17-4-2-3-5-20(17)34-21/h2-11,21H,12H2,1H3,(H,27,30)(H,28,32)(H,29,31)
• InChIKey: JJHZIDAXMQPUFK-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.95
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-[2-methoxy-5-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]benzamide?

The IUPAC name of 4-chloro-2-fluoro-N-[2-methoxy-5-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]benzamide (CID 55945590) is 4-chloro-2-fluoro-N-[2-methoxy-5-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]benzamide.

What is the SMILES notation for 4-chloro-2-fluoro-N-[2-methoxy-5-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]benzamide?

The canonical SMILES for 4-chloro-2-fluoro-N-[2-methoxy-5-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]benzamide is COc1ccc(NC(=O)CC2Sc3ccccc3NC2=O)cc1NC(=O)c1ccc(Cl)cc1F.

What is the InChIKey of 4-chloro-2-fluoro-N-[2-methoxy-5-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]benzamide?

The InChIKey is JJHZIDAXMQPUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN3O4S/c1-33-19-9-7-14(11-18(19)29-23(31)15-8-6-13(25)10-16(15)26)27-22(30)12-21-24(32)28-17-4-2-3-5-20(17)34-21/h2-11,21H,12H2,1H3,(H,27,30)(H,28,32)(H,29,31).

What are the key properties of 4-chloro-2-fluoro-N-[2-methoxy-5-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]benzamide?

4-chloro-2-fluoro-N-[2-methoxy-5-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]benzamide has a molecular weight of 499.95 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-fluoro-N-[2-methoxy-5-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 55945590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).